(3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide

C23H30N4O4S2 — CID 97263015

IUPAC(3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
SMILESCSCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1
InChIInChI=1S/C23H30N4O4S2/c1-32-15-11-21(23(29)25-16-18-9-12-24-13-10-18)26-22(28)19-6-5-14-27(17-19)33(30,31)20-7-3-2-4-8-20/h2-4,7-10,12-13,19,21H,5-6,11,14-17H2,1H3,(H,25,29)(H,26,28)/t19-,21+/m0/s1
InChIKeyDGAIUXCWKKCZSH-PZJWPPBQSA-N
MW490.65 g/mol
LogP2.04
Rot. Bonds10

About (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide (PubChem CID 97263015) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
PubChem CID97263015
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
SMILESCSCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1
InChIInChI=1S/C23H30N4O4S2/c1-32-15-11-21(23(29)25-16-18-9-12-24-13-10-18)26-22(28)19-6-5-14-27(17-19)33(30,31)20-7-3-2-4-8-20/h2-4,7-10,12-13,19,21H,5-6,11,14-17H2,1H3,(H,25,29)(H,26,28)/t19-,21+/m0/s1
InChIKeyDGAIUXCWKKCZSH-PZJWPPBQSA-N
XLogP2.04
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 71710463
(3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide
CID 41009446
(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 8022622
1-(benzenesulfonyl)-N-[4-methylsulfanyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]piperidine-3-carboxamide
CID 71710468
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 40921449
(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide
CID 41062120
(3R)-1-(benzenesulfonyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperidine-3-carboxamide
CID 41009604
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide (CID 97263015) is (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide is CSCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?
The InChIKey is DGAIUXCWKKCZSH-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-32-15-11-21(23(29)25-16-18-9-12-24-13-10-18)26-22(28)19-6-5-14-27(17-19)33(30,31)20-7-3-2-4-8-20/h2-4,7-10,12-13,19,21H,5-6,11,14-17H2,1H3,(H,25,29)(H,26,28)/t19-,21+/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 97263015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).